1-[4-[4-[(1S)-1-[[(2S)-1-[(1-cyanocyclopropyl)amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]-2,2-difluoroethyl]phenyl]phenyl]cyclopropane-1-carboxamide

C28H31F3N4O2 — CID 58869054

IUPAC1-[4-[4-[(1S)-1-[[(2S)-1-[(1-cyanocyclopropyl)amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]-2,2-difluoroethyl]phenyl]phenyl]cyclopropane-1-carboxamide
SMILESCC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(C3(C(N)=O)CC3)cc2)cc1)C(F)F)C(=O)NC1(C#N)CC1
InChIInChI=1S/C28H31F3N4O2/c1-26(2,31)15-21(24(36)35-27(16-32)11-12-27)34-22(23(29)30)19-5-3-17(4-6-19)18-7-9-20(10-8-18)28(13-14-28)25(33)37/h3-10,21-23,34H,11-15H2,1-2H3,(H2,33,37)(H,35,36)/t21-,22-/m0/s1
InChIKeyYFPOGOZOFMMYLY-VXKWHMMOSA-N
MW512.58 g/mol
LogP4.45
Rot. Bonds11

About 1-[4-[4-[(1S)-1-[[(2S)-1-[(1-cyanocyclopropyl)amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]-2,2-difluoroethyl]phenyl]phenyl]cyclopropane-1-carboxamide

1-[4-[4-[(1S)-1-[[(2S)-1-[(1-cyanocyclopropyl)amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]-2,2-difluoroethyl]phenyl]phenyl]cyclopropane-1-carboxamide (PubChem CID 58869054) has the molecular formula C28H31F3N4O2 and a molecular weight of 512.58 g/mol. Its IUPAC name is 1-[4-[4-[(1S)-1-[[(2S)-1-[(1-cyanocyclopropyl)amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]-2,2-difluoroethyl]phenyl]phenyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-[4-[4-[(1S)-1-[[(2S)-1-[(1-cyanocyclopropyl)amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]-2,2-difluoroethyl]phenyl]phenyl]cyclopropane-1-carboxamide
PubChem CID58869054
Molecular FormulaC28H31F3N4O2
Molecular Weight512.58 g/mol
Exact Mass512.24
IUPAC Name1-[4-[4-[(1S)-1-[[(2S)-1-[(1-cyanocyclopropyl)amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]-2,2-difluoroethyl]phenyl]phenyl]cyclopropane-1-carboxamide
SMILESCC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(C3(C(N)=O)CC3)cc2)cc1)C(F)F)C(=O)NC1(C#N)CC1
InChIInChI=1S/C28H31F3N4O2/c1-26(2,31)15-21(24(36)35-27(16-32)11-12-27)34-22(23(29)30)19-5-3-17(4-6-19)18-7-9-20(10-8-18)28(13-14-28)25(33)37/h3-10,21-23,34H,11-15H2,1-2H3,(H2,33,37)(H,35,36)/t21-,22-/m0/s1
InChIKeyYFPOGOZOFMMYLY-VXKWHMMOSA-N
XLogP4.45
TPSA108.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.58
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-[4-[4-[(1S)-1-[[(2S)-1-[(1-cyanocyclopropyl)amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]-2,2-difluoroethyl]phenyl]phenyl]cyclopropane-1-carboxamide with MolForge

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Related Compounds

1-[4-[4-[(1S)-1-[[(2S)-1-[(1-aminocyclopropyl)amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]-2,2-difluoroethyl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 71148666
1-[4-[4-[(1S)-1-[[(2S)-1-[(1-cyanocyclopropyl)amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]phenyl]-3-fluorophenyl]cyclopropane-1-carboxamide
CID 11214953
N-(1-cyanocyclopropyl)-2-[[1-[4-[4-(2,2-difluoro-1-hydroxyethyl)phenyl]phenyl]-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methylpentanamide
CID 73034400
(2S)-2-[[(1S)-1-[4-[4-[1-(2-amino-2-oxoethyl)cyclopropyl]phenyl]phenyl]-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-4-fluoro-4-methylpentanamide
CID 11341771
(2S)-2-[[(1S)-1-[4-[4-(2-amino-1,1-difluoro-2-oxoethyl)phenyl]phenyl]-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-4-fluoro-4-methylpentanamide
CID 11398597
(2S)-N-(1-cyanocyclopropyl)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]phenyl]ethyl]amino]pentanamide
CID 11577510
(2S)-N-(1-cyanocyclopropyl)-2-[[(1S)-1-[4-[4-[(2R)-1,1-difluoro-2-hydroxypropan-2-yl]phenyl]phenyl]-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methylpentanamide
CID 59767796
1-[4-[4-[(1S)-1-[[(2S)-1-[(1-cyanocyclopropyl)amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]phenyl]phenyl]-N-cyclopropylcyclobutane-1-carboxamide
CID 11410658
(2S)-N-(1-cyanocyclopropyl)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
CID 10152654
(2S)-N-(1-cyanocyclopropyl)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-(114C)methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
CID 132527240
(2S)-N-(1-cyanocyclopropyl)-2-[[(1S)-1-[4-(3-cyclopropylphenyl)phenyl]-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methylpentanamide
CID 90185641
(2S)-2-[[(1S)-1-[4-[4-(1-amino-1-oxopropan-2-yl)-2-fluorophenyl]phenyl]-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-4-fluoro-4-methylpentanamide
CID 11249638

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(1S)-1-[[(2S)-1-[(1-cyanocyclopropyl)amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]-2,2-difluoroethyl]phenyl]phenyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-[4-[4-[(1S)-1-[[(2S)-1-[(1-cyanocyclopropyl)amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]-2,2-difluoroethyl]phenyl]phenyl]cyclopropane-1-carboxamide (CID 58869054) is 1-[4-[4-[(1S)-1-[[(2S)-1-[(1-cyanocyclopropyl)amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]-2,2-difluoroethyl]phenyl]phenyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-[4-[4-[(1S)-1-[[(2S)-1-[(1-cyanocyclopropyl)amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]-2,2-difluoroethyl]phenyl]phenyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-[4-[4-[(1S)-1-[[(2S)-1-[(1-cyanocyclopropyl)amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]-2,2-difluoroethyl]phenyl]phenyl]cyclopropane-1-carboxamide is CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(C3(C(N)=O)CC3)cc2)cc1)C(F)F)C(=O)NC1(C#N)CC1.
What is the InChIKey of 1-[4-[4-[(1S)-1-[[(2S)-1-[(1-cyanocyclopropyl)amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]-2,2-difluoroethyl]phenyl]phenyl]cyclopropane-1-carboxamide?
The InChIKey is YFPOGOZOFMMYLY-VXKWHMMOSA-N. The full InChI is InChI=1S/C28H31F3N4O2/c1-26(2,31)15-21(24(36)35-27(16-32)11-12-27)34-22(23(29)30)19-5-3-17(4-6-19)18-7-9-20(10-8-18)28(13-14-28)25(33)37/h3-10,21-23,34H,11-15H2,1-2H3,(H2,33,37)(H,35,36)/t21-,22-/m0/s1.
What are the key properties of 1-[4-[4-[(1S)-1-[[(2S)-1-[(1-cyanocyclopropyl)amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]-2,2-difluoroethyl]phenyl]phenyl]cyclopropane-1-carboxamide?
1-[4-[4-[(1S)-1-[[(2S)-1-[(1-cyanocyclopropyl)amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]-2,2-difluoroethyl]phenyl]phenyl]cyclopropane-1-carboxamide has a molecular weight of 512.58 g/mol, XLogP of 4.45, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[(1S)-1-[[(2S)-1-[(1-cyanocyclopropyl)amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]-2,2-difluoroethyl]phenyl]phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 58869054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).